REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lnj_1_E DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.708 174.700 0.013 0.000 1.109 26 T CA 0.000 62.102 62.100 0.004 0.000 1.349 26 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 27 L N 3.718 124.947 121.223 0.010 0.000 2.260 27 L HA 0.661 5.021 4.340 0.035 0.000 0.289 27 L C 0.863 177.749 176.870 0.027 0.000 1.057 27 L CA -0.927 53.923 54.840 0.017 0.000 0.811 27 L CB 0.935 42.990 42.059 -0.006 0.000 1.184 27 L HN 0.531 nan 8.230 nan 0.000 0.429 28 V N 1.909 121.857 119.914 0.058 0.000 2.973 28 V HA 0.598 4.739 4.120 0.035 0.000 0.314 28 V C -0.144 176.009 176.094 0.097 0.000 1.066 28 V CA -0.893 61.443 62.300 0.060 0.000 1.021 28 V CB 1.780 33.630 31.823 0.045 0.000 1.076 28 V HN 0.879 nan 8.190 nan 0.000 0.462 29 R N 2.551 123.099 120.500 0.080 0.000 2.468 29 R HA 0.508 4.869 4.340 0.035 0.000 0.302 29 R C -2.989 173.365 176.300 0.089 0.000 1.041 29 R CA -1.893 54.262 56.100 0.093 0.000 0.899 29 R CB 2.217 32.547 30.300 0.050 0.000 1.167 29 R HN 0.607 nan 8.270 nan 0.000 0.483 30 P HA 0.064 nan 4.420 nan 0.000 0.271 30 P C -0.733 176.597 177.300 0.050 0.000 1.216 30 P CA -0.117 63.025 63.100 0.071 0.000 0.776 30 P CB 0.754 32.489 31.700 0.059 0.000 0.881 31 K N 4.335 124.755 120.400 0.033 0.000 2.187 31 K HA 0.066 4.407 4.320 0.035 0.000 0.247 31 K C -1.553 175.054 176.600 0.011 0.000 1.019 31 K CA -1.000 55.301 56.287 0.024 0.000 0.893 31 K CB -0.360 32.155 32.500 0.024 0.000 1.025 31 K HN 0.311 nan 8.250 nan 0.000 0.500 32 P HA -0.060 nan 4.420 nan 0.000 0.227 32 P C 0.781 178.069 177.300 -0.020 0.000 1.161 32 P CA 0.490 63.589 63.100 -0.002 0.000 0.788 32 P CB 0.301 32.002 31.700 0.002 0.000 0.822 33 L N -0.933 120.275 121.223 -0.025 0.000 2.072 33 L HA -0.065 4.296 4.340 0.035 0.000 0.205 33 L C 2.183 179.000 176.870 -0.089 0.000 1.079 33 L CA 1.516 56.327 54.840 -0.049 0.000 0.752 33 L CB -1.872 40.165 42.059 -0.037 0.000 0.906 33 L HN -0.023 nan 8.230 nan 0.000 0.436 34 L N -0.955 120.223 121.223 -0.074 0.000 2.017 34 L HA -0.196 4.165 4.340 0.035 0.000 0.208 34 L C 2.383 179.176 176.870 -0.128 0.000 1.073 34 L CA 1.473 56.246 54.840 -0.111 0.000 0.745 34 L CB -0.688 41.334 42.059 -0.061 0.000 0.894 34 L HN 0.186 nan 8.230 nan 0.000 0.432 35 L N 0.215 121.394 121.223 -0.073 0.000 2.013 35 L HA -0.280 4.081 4.340 0.035 0.000 0.212 35 L C 2.655 179.470 176.870 -0.093 0.000 1.073 35 L CA 2.322 57.127 54.840 -0.059 0.000 0.753 35 L CB -0.929 41.134 42.059 0.006 0.000 0.890 35 L HN 0.474 nan 8.230 nan 0.000 0.432 36 K N -0.627 119.723 120.400 -0.084 0.000 2.032 36 K HA -0.253 4.088 4.320 0.035 0.000 0.209 36 K C 2.283 178.805 176.600 -0.131 0.000 1.048 36 K CA 2.213 58.450 56.287 -0.083 0.000 0.927 36 K CB -0.489 31.974 32.500 -0.063 0.000 0.712 36 K HN 0.409 nan 8.250 nan 0.000 0.441 37 L N 1.312 122.406 121.223 -0.216 0.000 2.012 37 L HA -0.196 4.165 4.340 0.035 0.000 0.210 37 L C 2.277 178.965 176.870 -0.303 0.000 1.073 37 L CA 1.338 55.949 54.840 -0.382 0.000 0.748 37 L CB -0.148 41.559 42.059 -0.587 0.000 0.891 37 L HN 0.235 nan 8.230 nan 0.000 0.431 38 L N -0.851 120.203 121.223 -0.282 0.000 2.156 38 L HA -0.176 4.185 4.340 0.035 0.000 0.208 38 L C 2.481 179.132 176.870 -0.364 0.000 1.095 38 L CA 1.088 55.726 54.840 -0.337 0.000 0.770 38 L CB -0.542 41.245 42.059 -0.454 0.000 0.914 38 L HN 0.165 nan 8.230 nan 0.000 0.439 39 K N -0.017 120.248 120.400 -0.225 0.000 2.288 39 K HA -0.088 4.253 4.320 0.035 0.000 0.201 39 K C 2.280 178.820 176.600 -0.100 0.000 1.048 39 K CA 1.409 57.603 56.287 -0.155 0.000 0.956 39 K CB -0.067 32.388 32.500 -0.075 0.000 0.746 39 K HN 0.336 nan 8.250 nan 0.000 0.461 40 S N 0.314 115.977 115.700 -0.062 0.000 2.527 40 S HA -0.036 4.455 4.470 0.035 0.000 0.222 40 S C 1.537 176.160 174.600 0.039 0.000 0.985 40 S CA 0.503 58.710 58.200 0.012 0.000 0.921 40 S CB -0.028 63.214 63.200 0.070 0.000 0.772 40 S HN 0.105 nan 8.310 nan 0.000 0.529 41 V N -2.906 117.015 119.914 0.010 0.000 3.214 41 V HA 0.771 4.911 4.120 0.035 0.000 0.330 41 V C 1.255 177.356 176.094 0.011 0.000 1.403 41 V CA -0.052 62.274 62.300 0.042 0.000 1.143 41 V CB -0.656 31.238 31.823 0.118 0.000 1.098 41 V HN 0.625 nan 8.190 nan 0.000 0.463 42 G N -0.274 108.477 108.800 -0.082 0.000 2.205 42 G HA2 0.049 4.030 3.960 0.035 0.000 0.180 42 G HA3 0.049 4.030 3.960 0.035 0.000 0.180 42 G C 0.360 175.192 174.900 -0.114 0.000 1.004 42 G CA -0.007 45.075 45.100 -0.031 0.000 0.670 42 G HN 1.410 nan 8.290 nan 0.000 0.496 43 A N 0.116 122.684 122.820 -0.419 0.000 2.425 43 A HA 0.681 5.022 4.320 0.035 0.000 0.249 43 A C 0.831 178.392 177.584 -0.037 0.000 1.084 43 A CA 0.745 52.565 52.037 -0.362 0.000 0.781 43 A CB 0.302 18.857 19.000 -0.741 0.000 1.019 43 A HN 0.486 nan 8.150 nan 0.000 0.490 44 Q N 0.106 119.963 119.800 0.095 0.000 2.084 44 Q HA 0.208 4.569 4.340 0.035 0.000 0.230 44 Q C -0.465 175.562 176.000 0.046 0.000 0.806 44 Q CA -0.276 55.564 55.803 0.061 0.000 1.083 44 Q CB 0.713 29.476 28.738 0.043 0.000 1.208 44 Q HN 0.501 nan 8.270 nan 0.000 0.462 45 K N 0.412 120.848 120.400 0.060 0.000 2.395 45 K HA 0.270 4.611 4.320 0.035 0.000 0.245 45 K C -0.263 176.270 176.600 -0.111 0.000 1.017 45 K CA -0.635 55.580 56.287 -0.121 0.000 0.852 45 K CB 1.386 33.681 32.500 -0.341 0.000 1.311 45 K HN -0.223 nan 8.250 nan 0.000 0.452 46 D N -0.349 119.958 120.400 -0.154 0.000 2.346 46 D HA 0.039 4.700 4.640 0.035 0.000 0.206 46 D C -0.114 176.115 176.300 -0.118 0.000 1.001 46 D CA 0.676 54.642 54.000 -0.056 0.000 0.871 46 D CB 0.461 41.241 40.800 -0.034 0.000 0.943 46 D HN 0.667 nan 8.370 nan 0.000 0.518 47 T N -2.203 112.110 114.554 -0.403 0.000 2.906 47 T HA 0.666 5.037 4.350 0.035 0.000 0.295 47 T C -0.964 173.337 174.700 -0.665 0.000 1.061 47 T CA -0.768 61.139 62.100 -0.321 0.000 1.000 47 T CB 2.093 70.870 68.868 -0.152 0.000 1.103 47 T HN -0.112 nan 8.240 nan 0.000 0.486 48 Y N -0.106 120.219 120.300 0.041 0.000 2.519 48 Y HA 0.499 5.065 4.550 0.028 0.000 0.336 48 Y C 0.768 176.691 175.900 0.037 0.000 1.089 48 Y CA -1.129 57.007 58.100 0.060 0.000 1.025 48 Y CB 2.077 40.595 38.460 0.096 0.000 1.318 48 Y HN 1.057 nan 8.280 nan 0.000 0.452 49 T N -0.730 113.935 114.554 0.184 0.000 2.856 49 T HA 0.053 4.424 4.350 0.035 0.000 0.306 49 T C 1.254 176.032 174.700 0.131 0.000 1.062 49 T CA -0.641 61.527 62.100 0.113 0.000 1.083 49 T CB 0.628 69.535 68.868 0.066 0.000 0.984 49 T HN 0.651 nan 8.240 nan 0.000 0.542 50 M N 0.890 120.540 119.600 0.083 0.000 2.149 50 M HA -0.055 4.446 4.480 0.035 0.000 0.261 50 M C 2.165 178.513 176.300 0.079 0.000 1.064 50 M CA 1.728 57.076 55.300 0.080 0.000 1.102 50 M CB -1.299 31.348 32.600 0.079 0.000 1.369 50 M HN 0.764 nan 8.290 nan 0.000 0.408 51 K N -0.154 120.283 120.400 0.063 0.000 2.032 51 K HA -0.184 4.157 4.320 0.035 0.000 0.209 51 K C 1.917 178.546 176.600 0.048 0.000 1.048 51 K CA 1.494 57.808 56.287 0.045 0.000 0.927 51 K CB -0.147 32.361 32.500 0.013 0.000 0.712 51 K HN 0.458 nan 8.250 nan 0.000 0.441 52 E N 0.279 120.516 120.200 0.062 0.000 2.077 52 E HA -0.158 4.213 4.350 0.035 0.000 0.193 52 E C 2.050 178.693 176.600 0.071 0.000 0.989 52 E CA 1.136 57.567 56.400 0.053 0.000 0.800 52 E CB 0.017 29.859 29.700 0.236 0.000 0.746 52 E HN 0.034 nan 8.360 nan 0.000 0.452 53 V N 1.514 121.478 119.914 0.084 0.000 2.295 53 V HA -0.263 3.878 4.120 0.035 0.000 0.246 53 V C 2.309 178.426 176.094 0.038 0.000 1.049 53 V CA 1.493 63.808 62.300 0.026 0.000 1.024 53 V CB -0.412 31.416 31.823 0.009 0.000 0.648 53 V HN 0.270 nan 8.190 nan 0.000 0.447 54 L N -1.297 119.947 121.223 0.035 0.000 2.046 54 L HA -0.180 4.181 4.340 0.035 0.000 0.208 54 L C 2.385 179.271 176.870 0.027 0.000 1.077 54 L CA 1.835 56.682 54.840 0.012 0.000 0.747 54 L CB -0.633 41.424 42.059 -0.003 0.000 0.896 54 L HN 0.377 nan 8.230 nan 0.000 0.432 55 F N 0.170 120.053 119.950 -0.112 0.000 2.065 55 F HA -0.329 4.217 4.527 0.033 0.000 0.298 55 F C 2.382 178.112 175.800 -0.117 0.000 1.112 55 F CA 1.749 59.647 58.000 -0.171 0.000 1.212 55 F CB -0.528 38.276 39.000 -0.327 0.000 0.975 55 F HN -0.043 nan 8.300 nan 0.000 0.476 56 Y N -0.145 120.126 120.300 -0.048 0.000 2.224 56 Y HA -0.167 4.402 4.550 0.032 0.000 0.289 56 Y C 2.269 178.080 175.900 -0.148 0.000 1.146 56 Y CA 1.320 59.328 58.100 -0.153 0.000 1.182 56 Y CB -1.230 37.187 38.460 -0.071 0.000 0.983 56 Y HN 0.198 nan 8.280 nan 0.000 0.524 57 L N -0.084 121.162 121.223 0.040 0.000 2.012 57 L HA -0.124 4.237 4.340 0.035 0.000 0.210 57 L C 2.451 179.347 176.870 0.043 0.000 1.073 57 L CA 2.350 57.205 54.840 0.024 0.000 0.748 57 L CB -1.167 40.903 42.059 0.020 0.000 0.891 57 L HN 0.200 nan 8.230 nan 0.000 0.431 58 G N -1.894 106.878 108.800 -0.046 0.000 2.422 58 G HA2 -0.195 3.786 3.960 0.035 0.000 0.218 58 G HA3 -0.195 3.786 3.960 0.035 0.000 0.218 58 G C 1.411 176.230 174.900 -0.136 0.000 1.140 58 G CA 0.351 45.405 45.100 -0.076 0.000 0.775 58 G HN 0.414 nan 8.290 nan 0.000 0.545 59 Q N -0.290 119.358 119.800 -0.255 0.000 2.016 59 Q HA -0.118 4.243 4.340 0.035 0.000 0.200 59 Q C 2.165 178.145 176.000 -0.033 0.000 0.978 59 Q CA 1.168 56.838 55.803 -0.222 0.000 0.833 59 Q CB -0.672 27.877 28.738 -0.315 0.000 0.895 59 Q HN 0.630 nan 8.270 nan 0.000 0.427 60 Y N 1.342 121.589 120.300 -0.088 0.000 2.069 60 Y HA -0.273 4.301 4.550 0.040 0.000 0.278 60 Y C 2.178 178.062 175.900 -0.026 0.000 1.175 60 Y CA 1.830 59.898 58.100 -0.052 0.000 1.134 60 Y CB -0.370 38.054 38.460 -0.059 0.000 0.965 60 Y HN 0.024 nan 8.280 nan 0.000 0.498 61 I N -0.547 120.091 120.570 0.114 0.000 2.286 61 I HA -0.351 3.840 4.170 0.035 0.000 0.248 61 I C 2.683 178.838 176.117 0.063 0.000 1.115 61 I CA 1.412 62.751 61.300 0.066 0.000 1.392 61 I CB -0.378 37.704 38.000 0.137 0.000 1.065 61 I HN 0.390 nan 8.210 nan 0.000 0.418 62 M N 0.476 120.101 119.600 0.043 0.000 2.059 62 M HA -0.220 4.281 4.480 0.035 0.000 0.259 62 M C 2.652 178.995 176.300 0.072 0.000 1.072 62 M CA 2.662 58.012 55.300 0.084 0.000 1.117 62 M CB -0.470 32.108 32.600 -0.037 0.000 1.320 62 M HN 0.419 nan 8.290 nan 0.000 0.408 63 T N -1.849 112.682 114.554 -0.039 0.000 2.962 63 T HA -0.089 4.282 4.350 0.035 0.000 0.270 63 T C 1.376 176.003 174.700 -0.122 0.000 1.088 63 T CA 0.921 62.982 62.100 -0.066 0.000 1.127 63 T CB -0.319 68.508 68.868 -0.069 0.000 0.883 63 T HN 0.408 nan 8.240 nan 0.000 0.493 64 K N 0.514 120.787 120.400 -0.210 0.000 2.417 64 K HA 0.276 4.617 4.320 0.035 0.000 0.196 64 K C 0.377 176.866 176.600 -0.185 0.000 1.023 64 K CA -0.338 55.803 56.287 -0.244 0.000 1.122 64 K CB 0.092 32.336 32.500 -0.427 0.000 0.850 64 K HN 0.199 nan 8.250 nan 0.000 0.521 65 R N 0.969 121.384 120.500 -0.141 0.000 3.301 65 R HA -0.171 4.190 4.340 0.035 0.000 0.249 65 R C 0.631 176.700 176.300 -0.386 0.000 0.964 65 R CA 0.025 55.932 56.100 -0.322 0.000 0.653 65 R CB -1.977 28.112 30.300 -0.353 0.000 1.043 65 R HN 0.272 nan 8.270 nan 0.000 0.454 66 L N -0.029 121.097 121.223 -0.161 0.000 2.465 66 L HA -0.065 4.296 4.340 0.035 0.000 0.224 66 L C 1.001 177.859 176.870 -0.020 0.000 1.145 66 L CA 0.452 55.250 54.840 -0.071 0.000 0.834 66 L CB -0.366 41.693 42.059 -0.001 0.000 0.944 66 L HN 0.315 nan 8.230 nan 0.000 0.451 67 Y N -1.518 118.758 120.300 -0.039 0.000 2.301 67 Y HA 0.401 4.971 4.550 0.034 0.000 0.328 67 Y C 0.087 176.009 175.900 0.037 0.000 1.242 67 Y CA -2.117 55.959 58.100 -0.040 0.000 1.323 67 Y CB 0.097 38.507 38.460 -0.083 0.000 1.266 67 Y HN -0.083 nan 8.280 nan 0.000 0.527 68 D N 1.597 122.106 120.400 0.182 0.000 2.351 68 D HA 0.020 4.680 4.640 0.035 0.000 0.251 68 D C 0.830 177.209 176.300 0.133 0.000 1.137 68 D CA -0.178 53.913 54.000 0.153 0.000 0.879 68 D CB 1.340 42.335 40.800 0.326 0.000 1.181 68 D HN 0.784 nan 8.370 nan 0.000 0.448 69 E N 2.720 122.941 120.200 0.035 0.000 2.204 69 E HA -0.149 4.222 4.350 0.035 0.000 0.194 69 E C 1.067 177.726 176.600 0.097 0.000 0.989 69 E CA 1.349 57.795 56.400 0.077 0.000 0.824 69 E CB 0.240 29.942 29.700 0.004 0.000 0.756 69 E HN 0.469 nan 8.360 nan 0.000 0.477 70 K N -0.660 119.788 120.400 0.080 0.000 2.323 70 K HA 0.098 4.439 4.320 0.035 0.000 0.197 70 K C 0.202 176.854 176.600 0.086 0.000 1.043 70 K CA 0.357 56.686 56.287 0.069 0.000 0.997 70 K CB 0.477 33.008 32.500 0.052 0.000 0.807 70 K HN 0.050 nan 8.250 nan 0.000 0.497 71 Q N 0.686 120.553 119.800 0.111 0.000 2.891 71 Q HA 0.158 4.519 4.340 0.035 0.000 0.242 71 Q C -0.091 175.976 176.000 0.112 0.000 0.959 71 Q CA -0.131 55.742 55.803 0.116 0.000 0.707 71 Q CB 1.661 30.468 28.738 0.115 0.000 1.283 71 Q HN 0.095 nan 8.270 nan 0.000 0.480 72 Q N 0.270 120.109 119.800 0.066 0.000 2.378 72 Q HA -0.066 4.295 4.340 0.035 0.000 0.205 72 Q C 0.891 176.799 176.000 -0.153 0.000 0.954 72 Q CA 0.663 56.460 55.803 -0.010 0.000 0.901 72 Q CB 0.476 29.144 28.738 -0.117 0.000 0.981 72 Q HN 0.666 nan 8.270 nan 0.000 0.483 73 H N -0.161 118.896 119.070 -0.022 0.000 2.524 73 H HA 0.056 4.632 4.556 0.034 0.000 0.282 73 H C 0.386 175.658 175.328 -0.094 0.000 1.016 73 H CA 0.606 56.627 56.048 -0.045 0.000 1.270 73 H CB 0.297 30.045 29.762 -0.022 0.000 1.394 73 H HN 0.152 nan 8.280 nan 0.000 0.568 74 I N 1.842 122.394 120.570 -0.031 0.000 2.312 74 I HA 0.069 4.260 4.170 0.035 0.000 0.290 74 I C -0.175 175.728 176.117 -0.357 0.000 1.008 74 I CA -0.394 60.767 61.300 -0.231 0.000 1.226 74 I CB 1.834 39.678 38.000 -0.260 0.000 1.371 74 I HN -0.265 nan 8.210 nan 0.000 0.468 75 V N 7.410 126.976 119.914 -0.581 0.000 2.432 75 V HA 0.180 4.321 4.120 0.035 0.000 0.275 75 V C -0.628 175.127 176.094 -0.565 0.000 1.043 75 V CA -0.416 61.557 62.300 -0.546 0.000 0.925 75 V CB 0.614 31.945 31.823 -0.821 0.000 0.985 75 V HN 0.377 nan 8.190 nan 0.000 0.466 76 Y N 3.836 124.057 120.300 -0.133 0.000 2.369 76 Y HA 0.393 4.965 4.550 0.035 0.000 0.337 76 Y C 0.903 176.791 175.900 -0.019 0.000 0.961 76 Y CA -0.804 57.260 58.100 -0.060 0.000 1.186 76 Y CB 1.311 39.741 38.460 -0.049 0.000 1.139 76 Y HN 0.823 nan 8.280 nan 0.000 0.494 77 C N -0.952 118.452 119.300 0.174 0.000 3.512 77 C HA 0.352 4.833 4.460 0.035 0.000 0.276 77 C C 0.732 175.804 174.990 0.137 0.000 1.592 77 C CA -0.535 58.572 59.018 0.149 0.000 1.803 77 C CB -1.414 26.437 27.740 0.185 0.000 2.996 77 C HN 0.732 nan 8.230 nan 0.000 0.590 78 S N 1.570 117.356 115.700 0.143 0.000 2.572 78 S HA 0.308 4.798 4.470 0.035 0.000 0.279 78 S C 0.480 175.124 174.600 0.072 0.000 1.341 78 S CA 0.572 58.836 58.200 0.108 0.000 1.043 78 S CB -0.086 63.178 63.200 0.106 0.000 0.887 78 S HN 0.629 nan 8.310 nan 0.000 0.516 79 N N -0.115 118.619 118.700 0.057 0.000 2.708 79 N HA -0.206 4.555 4.740 0.035 0.000 0.251 79 N C -1.125 174.409 175.510 0.040 0.000 1.123 79 N CA 1.758 54.832 53.050 0.039 0.000 0.739 79 N CB -1.376 37.125 38.487 0.024 0.000 1.113 79 N HN 0.913 nan 8.380 nan 0.000 0.561 80 D N -1.539 118.894 120.400 0.055 0.000 2.575 80 D HA 0.402 5.063 4.640 0.035 0.000 0.236 80 D C 1.056 177.391 176.300 0.058 0.000 1.075 80 D CA -0.784 53.255 54.000 0.065 0.000 0.860 80 D CB 0.937 41.788 40.800 0.084 0.000 1.475 80 D HN -0.051 nan 8.370 nan 0.000 0.474 81 L N 3.597 124.854 121.223 0.057 0.000 2.082 81 L HA -0.197 4.164 4.340 0.035 0.000 0.223 81 L C 1.561 178.392 176.870 -0.064 0.000 1.086 81 L CA 1.901 56.742 54.840 0.002 0.000 0.793 81 L CB -0.782 41.271 42.059 -0.010 0.000 0.896 81 L HN 0.688 nan 8.230 nan 0.000 0.441 82 L N -0.028 121.155 121.223 -0.066 0.000 1.989 82 L HA -0.059 4.302 4.340 0.035 0.000 0.211 82 L C 2.491 179.269 176.870 -0.152 0.000 1.071 82 L CA 2.237 56.932 54.840 -0.241 0.000 0.749 82 L CB -1.563 40.410 42.059 -0.143 0.000 0.890 82 L HN 0.380 nan 8.230 nan 0.000 0.431 83 G N -1.168 107.651 108.800 0.032 0.000 2.507 83 G HA2 -0.327 3.654 3.960 0.035 0.000 0.221 83 G HA3 -0.327 3.654 3.960 0.035 0.000 0.221 83 G C 1.256 176.223 174.900 0.112 0.000 1.119 83 G CA 1.112 46.288 45.100 0.126 0.000 0.751 83 G HN 0.452 nan 8.290 nan 0.000 0.574 84 D N 0.362 120.794 120.400 0.053 0.000 2.077 84 D HA -0.067 4.594 4.640 0.035 0.000 0.196 84 D C 2.579 178.925 176.300 0.076 0.000 0.986 84 D CA 0.550 54.581 54.000 0.052 0.000 0.829 84 D CB -0.412 40.401 40.800 0.022 0.000 0.983 84 D HN 0.144 nan 8.370 nan 0.000 0.453 85 L N 0.253 121.504 121.223 0.047 0.000 2.042 85 L HA -0.146 4.215 4.340 0.035 0.000 0.210 85 L C 2.215 179.304 176.870 0.366 0.000 1.076 85 L CA 1.250 56.170 54.840 0.133 0.000 0.749 85 L CB -0.974 41.107 42.059 0.036 0.000 0.893 85 L HN 0.011 nan 8.230 nan 0.000 0.432 86 F N -0.099 119.843 119.950 -0.014 0.000 2.512 86 F HA 0.263 4.809 4.527 0.031 0.000 0.296 86 F C 2.049 177.850 175.800 0.002 0.000 1.110 86 F CA 0.290 58.272 58.000 -0.030 0.000 1.446 86 F CB -1.130 37.845 39.000 -0.041 0.000 1.092 86 F HN 0.248 nan 8.300 nan 0.000 0.554 87 G N 0.999 109.922 108.800 0.204 0.000 2.225 87 G HA2 -0.151 3.830 3.960 0.035 0.000 0.267 87 G HA3 -0.151 3.830 3.960 0.035 0.000 0.267 87 G C -0.063 174.907 174.900 0.118 0.000 1.024 87 G CA 0.504 45.678 45.100 0.123 0.000 0.784 87 G HN 0.652 nan 8.290 nan 0.000 0.507 88 V N -4.851 115.163 119.914 0.167 0.000 3.012 88 V HA 0.780 4.921 4.120 0.035 0.000 0.307 88 V C -1.351 174.861 176.094 0.198 0.000 1.166 88 V CA -1.410 60.988 62.300 0.164 0.000 0.974 88 V CB 1.836 33.763 31.823 0.174 0.000 1.040 88 V HN -0.048 nan 8.190 nan 0.000 0.428 89 P HA 0.070 nan 4.420 nan 0.000 0.219 89 P C 0.483 177.908 177.300 0.209 0.000 1.150 89 P CA 1.564 64.771 63.100 0.179 0.000 0.814 89 P CB 0.132 31.929 31.700 0.160 0.000 0.787 90 S N -1.496 114.315 115.700 0.185 0.000 2.656 90 S HA 0.766 5.257 4.470 0.035 0.000 0.273 90 S C -1.159 173.551 174.600 0.183 0.000 1.168 90 S CA -0.890 57.337 58.200 0.045 0.000 0.817 90 S CB 1.659 64.747 63.200 -0.185 0.000 1.146 90 S HN 0.112 nan 8.310 nan 0.000 0.475 91 F N -1.874 118.039 119.950 -0.061 0.000 2.769 91 F HA 0.776 5.328 4.527 0.041 0.000 0.313 91 F C -0.867 174.913 175.800 -0.033 0.000 1.146 91 F CA -0.831 57.157 58.000 -0.020 0.000 0.934 91 F CB 1.045 40.070 39.000 0.041 0.000 1.283 91 F HN 0.734 nan 8.300 nan 0.000 0.443 92 S N 1.146 116.935 115.700 0.148 0.000 2.525 92 S HA 0.433 4.924 4.470 0.035 0.000 0.278 92 S C 1.097 175.879 174.600 0.303 0.000 1.234 92 S CA -0.155 58.105 58.200 0.101 0.000 1.058 92 S CB 1.398 64.641 63.200 0.073 0.000 0.983 92 S HN 1.744 nan 8.310 nan 0.000 0.495 93 V N 3.470 123.521 119.914 0.229 0.000 2.688 93 V HA -0.058 4.083 4.120 0.035 0.000 0.256 93 V C 1.816 178.080 176.094 0.284 0.000 1.084 93 V CA 1.364 63.839 62.300 0.292 0.000 1.103 93 V CB -0.751 31.194 31.823 0.203 0.000 0.688 93 V HN 0.750 nan 8.190 nan 0.000 0.480 94 K N 0.893 121.404 120.400 0.186 0.000 2.439 94 K HA 0.050 4.391 4.320 0.035 0.000 0.197 94 K C 0.896 177.494 176.600 -0.003 0.000 1.041 94 K CA 0.551 56.872 56.287 0.057 0.000 0.970 94 K CB -0.291 32.182 32.500 -0.045 0.000 0.773 94 K HN 0.717 nan 8.250 nan 0.000 0.479 95 E N 1.326 121.599 120.200 0.123 0.000 1.979 95 E HA 0.018 4.389 4.350 0.035 0.000 0.285 95 E C 0.358 177.048 176.600 0.149 0.000 1.188 95 E CA -0.235 56.217 56.400 0.085 0.000 1.214 95 E CB 0.204 29.957 29.700 0.089 0.000 1.210 95 E HN 0.152 nan 8.360 nan 0.000 0.477 96 H N 1.007 120.113 119.070 0.061 0.000 2.319 96 H HA -0.164 4.413 4.556 0.035 0.000 0.299 96 H C 2.027 177.448 175.328 0.155 0.000 1.092 96 H CA 1.341 57.450 56.048 0.101 0.000 1.302 96 H CB -0.003 29.912 29.762 0.254 0.000 1.373 96 H HN 0.296 nan 8.280 nan 0.000 0.497 97 R N 1.031 121.681 120.500 0.250 0.000 2.075 97 R HA -0.123 4.238 4.340 0.035 0.000 0.232 97 R C 2.286 178.628 176.300 0.070 0.000 1.126 97 R CA 1.514 57.726 56.100 0.187 0.000 0.963 97 R CB -0.005 30.348 30.300 0.089 0.000 0.858 97 R HN 0.222 nan 8.270 nan 0.000 0.435 98 K N 0.470 120.855 120.400 -0.026 0.000 2.074 98 K HA -0.159 4.181 4.320 0.035 0.000 0.209 98 K C 2.013 178.407 176.600 -0.343 0.000 1.048 98 K CA 1.870 58.057 56.287 -0.166 0.000 0.926 98 K CB -0.110 32.287 32.500 -0.171 0.000 0.713 98 K HN 0.211 nan 8.250 nan 0.000 0.444 99 I N -0.238 120.122 120.570 -0.350 0.000 2.110 99 I HA -0.284 3.907 4.170 0.035 0.000 0.236 99 I C 2.001 177.901 176.117 -0.361 0.000 1.068 99 I CA 1.298 62.271 61.300 -0.546 0.000 1.333 99 I CB -0.617 37.126 38.000 -0.428 0.000 1.054 99 I HN 0.150 nan 8.210 nan 0.000 0.402 100 Y N 1.570 121.833 120.300 -0.061 0.000 2.132 100 Y HA -0.316 4.252 4.550 0.030 0.000 0.280 100 Y C 2.940 179.017 175.900 0.294 0.000 1.193 100 Y CA 2.099 60.245 58.100 0.077 0.000 1.157 100 Y CB -1.525 37.042 38.460 0.179 0.000 0.966 100 Y HN 0.198 nan 8.280 nan 0.000 0.511 101 T N 0.015 114.752 114.554 0.305 0.000 2.674 101 T HA -0.234 4.137 4.350 0.035 0.000 0.265 101 T C 1.986 176.742 174.700 0.093 0.000 1.039 101 T CA 1.845 64.055 62.100 0.183 0.000 1.150 101 T CB -0.474 68.364 68.868 -0.049 0.000 0.864 101 T HN 0.285 nan 8.240 nan 0.000 0.427 102 M N 0.492 119.990 119.600 -0.170 0.000 2.144 102 M HA -0.083 4.418 4.480 0.035 0.000 0.260 102 M C 2.193 178.484 176.300 -0.015 0.000 1.067 102 M CA 1.698 56.846 55.300 -0.253 0.000 1.095 102 M CB -0.800 31.226 32.600 -0.956 0.000 1.365 102 M HN 0.233 nan 8.290 nan 0.000 0.406 103 I N -1.390 119.184 120.570 0.007 0.000 2.315 103 I HA -0.250 3.941 4.170 0.035 0.000 0.248 103 I C 2.095 178.241 176.117 0.047 0.000 1.117 103 I CA 1.280 62.609 61.300 0.048 0.000 1.404 103 I CB -0.519 37.473 38.000 -0.014 0.000 1.071 103 I HN 0.174 nan 8.210 nan 0.000 0.419 104 Y N 1.013 121.331 120.300 0.029 0.000 2.128 104 Y HA -0.204 4.353 4.550 0.012 0.000 0.284 104 Y C 2.732 178.643 175.900 0.018 0.000 1.154 104 Y CA 1.320 59.436 58.100 0.027 0.000 1.149 104 Y CB -0.451 38.019 38.460 0.016 0.000 0.976 104 Y HN -0.040 nan 8.280 nan 0.000 0.505 105 R N 0.211 120.832 120.500 0.201 0.000 2.211 105 R HA -0.158 4.203 4.340 0.035 0.000 0.240 105 R C 0.246 176.600 176.300 0.091 0.000 1.144 105 R CA 1.270 57.436 56.100 0.110 0.000 0.992 105 R CB -0.280 30.063 30.300 0.072 0.000 0.869 105 R HN 0.416 nan 8.270 nan 0.000 0.462 106 N N 0.123 118.878 118.700 0.091 0.000 2.467 106 N HA 0.192 4.953 4.740 0.035 0.000 0.278 106 N C -0.654 174.884 175.510 0.047 0.000 1.306 106 N CA 0.102 53.191 53.050 0.065 0.000 0.905 106 N CB 0.897 39.427 38.487 0.072 0.000 1.236 106 N HN 0.055 nan 8.380 nan 0.000 0.509 107 L N -0.511 120.742 121.223 0.050 0.000 2.257 107 L HA 0.544 4.904 4.340 0.035 0.000 0.257 107 L C 0.532 177.426 176.870 0.041 0.000 1.033 107 L CA -1.009 53.854 54.840 0.038 0.000 0.835 107 L CB 1.718 43.787 42.059 0.016 0.000 1.398 107 L HN -0.201 nan 8.230 nan 0.000 0.429 108 V N 0.000 119.936 119.914 0.037 0.000 2.409 108 V HA 0.000 4.141 4.120 0.035 0.000 0.244 108 V CA 0.000 62.320 62.300 0.033 0.000 1.235 108 V CB 0.000 31.842 31.823 0.032 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556